PubChemLite - {1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-((e)-3-chloro-allyl)-carbamic acid, benzyl ester (C34H42ClN3O4S)

Structural Information

Molecular Formula

SMILES

CC(CCN1CCC(CC1)N(C/C=C/Cl)C(=O)OCC2=CC=CC=C2)(CN(C)S(=O)(=O)C3=CC=CC=C3)C4=CC=CC=C4

InChI

InChI=1S/C34H42ClN3O4S/c1-34(30-15-8-4-9-16-30,28-36(2)43(40,41)32-17-10-5-11-18-32)21-26-37-24-19-31(20-25-37)38(23-12-22-35)33(39)42-27-29-13-6-3-7-14-29/h3-18,22,31H,19-21,23-28H2,1-2H3/b22-12+

InChIKey

ACMBVXMWACXPBO-WSDLNYQXSA-N

Compound name

benzyl N-[1-[4-[benzenesulfonyl(methyl)amino]-3-methyl-3-phenylbutyl]piperidin-4-yl]-N-[(E)-3-chloroprop-2-enyl]carbamate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	624.26578	248.1
[M+Na]+	646.24772	246.2
[M-H]-	622.25122	258.3
[M+NH4]+	641.29232	248.4
[M+K]+	662.22166	240.8
[M+H-H2O]+	606.25576	235.5
[M+HCOO]-	668.25670	253.6
[M+CH3COO]-	682.27235	264.9
[M+Na-2H]-	644.23317	247.6
[M]+	623.25795	251.8
[M]-	623.25905	251.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.26578

248.1

[M+Na]+

646.24772

246.2

[M-H]-

622.25122

258.3

[M+NH4]+

641.29232

248.4

[M+K]+

662.22166

240.8

[M+H-H2O]+

606.25576

235.5

[M+HCOO]-

668.25670

253.6

[M+CH3COO]-

682.27235

264.9

[M+Na-2H]-

644.23317

247.6

[M]+

623.25795

251.8

[M]-

623.25905

251.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

{1-[(benzenesulfonyl-methyl-amino)-methyl-phenyl-butyl]-piperidin-4-yl}-((e)-3-chloro-allyl)-carbamic acid, benzyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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